7-amino-3,4-dihexoxy-1-octylquinolin-2-one

C29H48N2O3 — CID 23300142

IUPAC7-amino-3,4-dihexoxy-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OCCCCCC)c(OCCCCCC)c2ccc(N)cc21
InChIInChI=1S/C29H48N2O3/c1-4-7-10-13-14-15-20-31-26-23-24(30)18-19-25(26)27(33-21-16-11-8-5-2)28(29(31)32)34-22-17-12-9-6-3/h18-19,23H,4-17,20-22,30H2,1-3H3
InChIKeyQMCGQDXQXIPKJH-UHFFFAOYSA-N
MW472.71 g/mol
LogP7.86
Rot. Bonds19

About 7-amino-3,4-dihexoxy-1-octylquinolin-2-one

7-amino-3,4-dihexoxy-1-octylquinolin-2-one (PubChem CID 23300142) has the molecular formula C29H48N2O3 and a molecular weight of 472.71 g/mol. Its IUPAC name is 7-amino-3,4-dihexoxy-1-octylquinolin-2-one.

Molecular Properties

Compound Name7-amino-3,4-dihexoxy-1-octylquinolin-2-one
PubChem CID23300142
Molecular FormulaC29H48N2O3
Molecular Weight472.71 g/mol
Exact Mass472.37
IUPAC Name7-amino-3,4-dihexoxy-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OCCCCCC)c(OCCCCCC)c2ccc(N)cc21
InChIInChI=1S/C29H48N2O3/c1-4-7-10-13-14-15-20-31-26-23-24(30)18-19-25(26)27(33-21-16-11-8-5-2)28(29(31)32)34-22-17-12-9-6-3/h18-19,23H,4-17,20-22,30H2,1-3H3
InChIKeyQMCGQDXQXIPKJH-UHFFFAOYSA-N
XLogP7.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-4-hexoxy-1-hexyl-3-octoxyquinolin-2-one
CID 23300339
7-amino-3-butoxy-1-hexyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248186
(7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate
CID 23300859
7-amino-4-butoxy-1-butyl-3-propan-2-yloxyquinolin-2-one
CID 23300506
7-amino-4-hexoxy-3-methoxy-1-methylquinolin-2-one
CID 23300684
4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300429
4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
CID 139716997
[7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate
CID 23301111
7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one
CID 54250246
4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
CID 139717871
7-amino-4-hexoxy-3-hydroxy-1-methylquinolin-2-one
CID 15435177
4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
CID 139717994

Frequently Asked Questions

What is the IUPAC name of 7-amino-3,4-dihexoxy-1-octylquinolin-2-one?
The IUPAC name of 7-amino-3,4-dihexoxy-1-octylquinolin-2-one (CID 23300142) is 7-amino-3,4-dihexoxy-1-octylquinolin-2-one.
What is the SMILES notation for 7-amino-3,4-dihexoxy-1-octylquinolin-2-one?
The canonical SMILES for 7-amino-3,4-dihexoxy-1-octylquinolin-2-one is CCCCCCCCn1c(=O)c(OCCCCCC)c(OCCCCCC)c2ccc(N)cc21.
What is the InChIKey of 7-amino-3,4-dihexoxy-1-octylquinolin-2-one?
The InChIKey is QMCGQDXQXIPKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O3/c1-4-7-10-13-14-15-20-31-26-23-24(30)18-19-25(26)27(33-21-16-11-8-5-2)28(29(31)32)34-22-17-12-9-6-3/h18-19,23H,4-17,20-22,30H2,1-3H3.
What are the key properties of 7-amino-3,4-dihexoxy-1-octylquinolin-2-one?
7-amino-3,4-dihexoxy-1-octylquinolin-2-one has a molecular weight of 472.71 g/mol, XLogP of 7.86, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3,4-dihexoxy-1-octylquinolin-2-one is sourced from PubChem (CID 23300142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).